2-[5-(3,3-dimethyl-1-tetradecyl-2H-indol-2-yl)penta-1,3-dienyl]-1-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-3,3-dimethylindol-1-ium

C61H57N2+ — CID 123365116

About 2-[5-(3,3-dimethyl-1-tetradecyl-2H-indol-2-yl)penta-1,3-dienyl]-1-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-3,3-dimethylindol-1-ium

2-[5-(3,3-dimethyl-1-tetradecyl-2H-indol-2-yl)penta-1,3-dienyl]-1-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-3,3-dimethylindol-1-ium (PubChem CID 123365116) has the molecular formula C61H57N2+ and a molecular weight of 818.14 g/mol. Its IUPAC name is 2-[5-(3,3-dimethyl-1-tetradecyl-2H-indol-2-yl)penta-1,3-dienyl]-1-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-3,3-dimethylindol-1-ium.

Molecular Properties

• Compound Name: 2-[5-(3,3-dimethyl-1-tetradecyl-2H-indol-2-yl)penta-1,3-dienyl]-1-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-3,3-dimethylindol-1-ium
• PubChem CID: 123365116
• Molecular Formula: C61H57N2+
• Molecular Weight: 818.14 g/mol
• Exact Mass: 817.45
• IUPAC Name: 2-[5-(3,3-dimethyl-1-tetradecyl-2H-indol-2-yl)penta-1,3-dienyl]-1-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-3,3-dimethylindol-1-ium
• SMILES: C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C[N+]1=C(C=CC=CCC2N(CCCCCCCCCCCCCC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21
• InChI: InChI=1S/C61H57N2/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-45-53-63-57-49-43-41-47-55(57)61(5,6)59(63)51-39-37-38-50-58-60(3,4)54-46-40-42-48-56(54)62(58)52-44-35-33-31-29-20-18-16-14-12-10-8-2/h1,37-43,46-49,51,58H,8,10,12,14,16,18,20,29,31,33,35,44,50,52H2,2-6H3/q+1
• InChIKey: AAKFKCRQEGCQEK-UHFFFAOYSA-N
• XLogP: 11.06
• TPSA: 6.25 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 17
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.14
LogP ≤ 5	11.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,3-dimethyl-1-tetradecyl-2H-indol-2-yl)penta-1,3-dienyl]-1-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-3,3-dimethylindol-1-ium?

The IUPAC name of 2-[5-(3,3-dimethyl-1-tetradecyl-2H-indol-2-yl)penta-1,3-dienyl]-1-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-3,3-dimethylindol-1-ium (CID 123365116) is 2-[5-(3,3-dimethyl-1-tetradecyl-2H-indol-2-yl)penta-1,3-dienyl]-1-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-3,3-dimethylindol-1-ium.

What is the SMILES notation for 2-[5-(3,3-dimethyl-1-tetradecyl-2H-indol-2-yl)penta-1,3-dienyl]-1-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-3,3-dimethylindol-1-ium?

The canonical SMILES for 2-[5-(3,3-dimethyl-1-tetradecyl-2H-indol-2-yl)penta-1,3-dienyl]-1-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-3,3-dimethylindol-1-ium is C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C[N+]1=C(C=CC=CCC2N(CCCCCCCCCCCCCC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.

What is the InChIKey of 2-[5-(3,3-dimethyl-1-tetradecyl-2H-indol-2-yl)penta-1,3-dienyl]-1-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-3,3-dimethylindol-1-ium?

The InChIKey is AAKFKCRQEGCQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H57N2/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-45-53-63-57-49-43-41-47-55(57)61(5,6)59(63)51-39-37-38-50-58-60(3,4)54-46-40-42-48-56(54)62(58)52-44-35-33-31-29-20-18-16-14-12-10-8-2/h1,37-43,46-49,51,58H,8,10,12,14,16,18,20,29,31,33,35,44,50,52H2,2-6H3/q+1.

What are the key properties of 2-[5-(3,3-dimethyl-1-tetradecyl-2H-indol-2-yl)penta-1,3-dienyl]-1-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-3,3-dimethylindol-1-ium?

2-[5-(3,3-dimethyl-1-tetradecyl-2H-indol-2-yl)penta-1,3-dienyl]-1-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-3,3-dimethylindol-1-ium has a molecular weight of 818.14 g/mol, XLogP of 11.06, 17 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(3,3-dimethyl-1-tetradecyl-2H-indol-2-yl)penta-1,3-dienyl]-1-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-3,3-dimethylindol-1-ium is sourced from PubChem (CID 123365116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).